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Information card for entry 7212774
Preview
| Coordinates | 7212774.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C54 H56 |
|---|---|
| Calculated formula | C54 H56 |
| SMILES | CCCCCC.CC1=C(c2ccc(c3ccc(C(=C(c4ccc(c5ccc(C(=C(c6ccc(c7ccc1cc7)cc6)C)C)cc5)cc4)C)C)cc3)cc2)C |
| Title of publication | Polymorphism or pseudopolymorphism of a macrocyclic compound: helical structure, layered structure and pseudorotaxane constructed by weak intermolecular interactions |
| Authors of publication | Tohaya, Taichi; Katagiri, Kosuke; Katoh, Junya; Masu, Hyuma; Tominaga, Masahide; Azumaya, Isao |
| Journal of publication | CrystEngComm |
| Year of publication | 2010 |
| Journal volume | 12 |
| Journal issue | 11 |
| Pages of publication | 3493 |
| a | 14.762 ± 0.009 Å |
| b | 15.1 ± 0.009 Å |
| c | 22.115 ± 0.013 Å |
| α | 77.181 ± 0.012° |
| β | 74.946 ± 0.011° |
| γ | 62.186 ± 0.009° |
| Cell volume | 4181 ± 4 Å3 |
| Cell temperature | 150 K |
| Ambient diffraction temperature | 150 K |
| Number of distinct elements | 2 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.2878 |
| Residual factor for significantly intense reflections | 0.0849 |
| Weighted residual factors for significantly intense reflections | 0.1836 |
| Weighted residual factors for all reflections included in the refinement | 0.2262 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.802 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301864 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/21/ Each referenced PubChem compound corresponds to the full crystal structure. |
7212774.cif |
| 180458 | 2016-03-26 | cif/7/21/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/21/27. |
7212774.cif |
| 93272 | 2014-01-12 | cif/ Adding structures of 7212772, 7212773, 7212774, 7212775 via cif-deposit CGI script. |
7212774.cif |
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Users of the data should acknowledge the original authors of the
structural data.